Structure of PDB 7xj7 Chain A Binding Site BS04

Receptor Information
>7xj7 Chain A (length=145) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTN
QKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWKTPVKN
VDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKV
Ligand information
Ligand IDEGI
InChIInChI=1S/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
InChIKeyCOLIROLDWDCDLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1ccc(s1)[N+](=O)[O-]
CACTVS 3.385CCOC(=O)c1sc(cc1)[N+]([O-])=O
FormulaC7 H7 N O4 S
Nameethyl 5-nitrothiophene-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000001735154
PDB chain7xj7 Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xj7 Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D23 A25 D78 D139 S143 R147
Binding residue
(residue number reindexed from 1)		D19 A21 D74 D135 S139 R143
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004523 RNA-DNA hybrid ribonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:7xj7, PDBe:7xj7, PDBj:7xj7
PDBsum7xj7
PubMed36184946
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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